CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187377_m1_s0_p0_t1 (2529282)

Formula C₁₉H₂₅N₂O₂

MW 313.42

InChIKey BUGYYTBPMSYXRD-QJQKAENMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 3.1661

PSA 50.26

MR 93.2887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.17061

PM7_Total_Energy_ev -3618.74214

PM7_Electronic_Energy_ev -30595.97929

PM7_Dipole_Debye 20.08568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.342

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 321.26

PM7_COSMO_Volue_cubic_ang 386.23

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 12.342

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -8.092

PM7_Electronigativity_ev 8.092

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 7.703584

OPENEYE_Name dimethyl-[(1~{R},3~{R},10~{R},12~{R},14~{R})-12-methyl-6-nitro-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trienyl]ammonium

SMILES c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)[NH+](C)C)C)N(=O)=O

Canonical_SMILES C[NH+]([C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)(C)C[C@H]4c1c3cc(cc1)N(=O)=O)C

InChI 1/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3/p+1/fC19H25N2O2/h20H/q+1

InChI_3D 1S/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3/p+1/t15-,16-,17-,18+,19+/m0/s1

AuxInfo 1/1/N:17,18,19,2,1,3,7,8,11,9,10,6,4,5,12,13,15,16,14,21,20,22,23/E:(2,3)(22,23)/F:m/E:m/CRV:21.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s7;s5s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s6;s16s18s19;d20;d20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4175,1.711,0;1.4567,4.3287,0;1.4418,3.3288,0;-.0894,3.8518,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;2.0174,2.5111,0;.5104,4.6519,0;2.478,1.6235,0;-1.3999,4.009,0;-2.1878,5.1834,0;-.5,-2.5981,0;-1.2066,4.9901,0;0,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.9738,1.4807,0;1.0942,2.0924,0;1.568,4.8162,0;1.9531,4.269,0;1.2452,3.7886,0;1.8785,3.5723,0;-.466,3.5228,0;-.456,4.1919,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;-1.8905,4.1056,0;-1.4965,3.5184,0;-.9093,3.9124,0;-2.2844,4.6928,0;-2.0911,5.674,0;-2.6783,5.28,0;-1.11,5.4807,0;

Duplicates CHEMBL5187377_m1_s0_p0_t1;CHEMBL5187377_m1_s0_p7_t0;CHEMBL5187377_m1_s0_p7_t1;CHEMBL5221829_s0_p0_t1;CHEMBL5221829_s0_p7_t0;CHEMBL5221829_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.sdf

Formula	C₁₉H₂₅N₂O₂
MW	313.42
InChIKey	BUGYYTBPMSYXRD-QJQKAENMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	3.1661
PSA	50.26
MR	93.2887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.17061
PM7_Total_Energy_ev	-3618.74214
PM7_Electronic_Energy_ev	-30595.97929
PM7_Dipole_Debye	20.08568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.342
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	321.26
PM7_COSMO_Volue_cubic_ang	386.23
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	12.342
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-8.092
PM7_Electronigativity_ev	8.092
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	7.703584
OPENEYE_Name	dimethyl-[(1~{R},3~{R},10~{R},12~{R},14~{R})-12-methyl-6-nitro-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4(9),5,7-trienyl]ammonium
SMILES	c1cc(cc2c1C3CC4(CC35C2CC(C5)(C4)[NH+](C)C)C)N(=O)=O
Canonical_SMILES	C[NH+]([C@]12C[C@@H]3[C@@]4(C2)C[C@@](C1)(C)C[C@H]4c1c3cc(cc1)N(=O)=O)C
InChI	1/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3/p+1/fC19H25N2O2/h20H/q+1
InChI_3D	1S/C19H24N2O2/c1-17-7-15-13-5-4-12(21(22)23)6-14(13)16-8-18(9-17,20(2)3)11-19(15,16)10-17/h4-6,15-16H,7-11H2,1-3H3/p+1/t15-,16-,17-,18+,19+/m0/s1
AuxInfo	1/1/N:17,18,19,2,1,3,7,8,11,9,10,6,4,5,12,13,15,16,14,21,20,22,23/E:(2,3)(22,23)/F:m/E:m/CRV:21.5/rA:48cCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;;s4s7;s5s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s6;s16s18s19;d20;d20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1.4175,1.711,0;1.4567,4.3287,0;1.4418,3.3288,0;-.0894,3.8518,0;.2588,5.6198,0;1.6691,.7431,0;1.4418,3.3288,0;.4862,3.0341,0;2.0174,2.5111,0;.5104,4.6519,0;2.478,1.6235,0;-1.3999,4.009,0;-2.1878,5.1834,0;-.5,-2.5981,0;-1.2066,4.9901,0;0,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;.9738,1.4807,0;1.0942,2.0924,0;1.568,4.8162,0;1.9531,4.269,0;1.2452,3.7886,0;1.8785,3.5723,0;-.466,3.5228,0;-.456,4.1919,0;.3554,6.1103,0;.7586,5.6347,0;1.7731,.2541,0;1.2801,2.8557,0;2.9218,1.8538,0;2.0342,1.3932,0;2.7083,1.1797,0;-1.8905,4.1056,0;-1.4965,3.5184,0;-.9093,3.9124,0;-2.2844,4.6928,0;-2.0911,5.674,0;-2.6783,5.28,0;-1.11,5.4807,0;
Duplicates	CHEMBL5187377_m1_s0_p0_t1;CHEMBL5187377_m1_s0_p7_t0;CHEMBL5187377_m1_s0_p7_t1;CHEMBL5221829_s0_p0_t1;CHEMBL5221829_s0_p7_t0;CHEMBL5221829_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187377_m1_s0_p0_t1.sdf